4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine

C25H28FN5O3 — CID 146432474

About 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine

4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 146432474) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 146432474
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
• SMILES: COCC(C)(C)Nc1nn(Cc2ccc(OC)cc2)c2nccc(Oc3ccc(N)cc3F)c12
• InChI: InChI=1S/C25H28FN5O3/c1-25(2,15-32-3)29-23-22-21(34-20-10-7-17(27)13-19(20)26)11-12-28-24(22)31(30-23)14-16-5-8-18(33-4)9-6-16/h5-13H,14-15,27H2,1-4H3,(H,29,30)
• InChIKey: XDMPATUOPXZCHB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine (CID 146432474) is 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine is COCC(C)(C)Nc1nn(Cc2ccc(OC)cc2)c2nccc(Oc3ccc(N)cc3F)c12.

What is the InChIKey of 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is XDMPATUOPXZCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-25(2,15-32-3)29-23-22-21(34-20-10-7-17(27)13-19(20)26)11-12-28-24(22)31(30-23)14-16-5-8-18(33-4)9-6-16/h5-13H,14-15,27H2,1-4H3,(H,29,30).

What are the key properties of 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 465.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-2-fluorophenoxy)-N-(1-methoxy-2-methylpropan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 146432474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).